1-(2-nitrophenyl)-3-[(4-oxo-3H-pyridin-2-yl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione

C19H13N5O5 — CID 67862147

IUPAC1-(2-nitrophenyl)-3-[(4-oxo-3H-pyridin-2-yl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESO=C1C=CN=C(Cn2c(=O)c3cccnc3n(-c3ccccc3[N+](=O)[O-])c2=O)C1
InChIInChI=1S/C19H13N5O5/c25-13-7-9-20-12(10-13)11-22-18(26)14-4-3-8-21-17(14)23(19(22)27)15-5-1-2-6-16(15)24(28)29/h1-9H,10-11H2
InChIKeyCJHQAPIYNOEKLE-UHFFFAOYSA-N
MW391.34 g/mol
LogP1.38
Rot. Bonds4

About 1-(2-nitrophenyl)-3-[(4-oxo-3H-pyridin-2-yl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione

1-(2-nitrophenyl)-3-[(4-oxo-3H-pyridin-2-yl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 67862147) has the molecular formula C19H13N5O5 and a molecular weight of 391.34 g/mol. Its IUPAC name is 1-(2-nitrophenyl)-3-[(4-oxo-3H-pyridin-2-yl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2-nitrophenyl)-3-[(4-oxo-3H-pyridin-2-yl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID67862147
Molecular FormulaC19H13N5O5
Molecular Weight391.34 g/mol
Exact Mass391.09
IUPAC Name1-(2-nitrophenyl)-3-[(4-oxo-3H-pyridin-2-yl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESO=C1C=CN=C(Cn2c(=O)c3cccnc3n(-c3ccccc3[N+](=O)[O-])c2=O)C1
InChIInChI=1S/C19H13N5O5/c25-13-7-9-20-12(10-13)11-22-18(26)14-4-3-8-21-17(14)23(19(22)27)15-5-1-2-6-16(15)24(28)29/h1-9H,10-11H2
InChIKeyCJHQAPIYNOEKLE-UHFFFAOYSA-N
XLogP1.38
TPSA129.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)-3-[(4-oxo-3H-pyridin-2-yl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-(2-nitrophenyl)-3-[(4-oxo-3H-pyridin-2-yl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione (CID 67862147) is 1-(2-nitrophenyl)-3-[(4-oxo-3H-pyridin-2-yl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(2-nitrophenyl)-3-[(4-oxo-3H-pyridin-2-yl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-(2-nitrophenyl)-3-[(4-oxo-3H-pyridin-2-yl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione is O=C1C=CN=C(Cn2c(=O)c3cccnc3n(-c3ccccc3[N+](=O)[O-])c2=O)C1.
What is the InChIKey of 1-(2-nitrophenyl)-3-[(4-oxo-3H-pyridin-2-yl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is CJHQAPIYNOEKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5O5/c25-13-7-9-20-12(10-13)11-22-18(26)14-4-3-8-21-17(14)23(19(22)27)15-5-1-2-6-16(15)24(28)29/h1-9H,10-11H2.
What are the key properties of 1-(2-nitrophenyl)-3-[(4-oxo-3H-pyridin-2-yl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione?
1-(2-nitrophenyl)-3-[(4-oxo-3H-pyridin-2-yl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 391.34 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)-3-[(4-oxo-3H-pyridin-2-yl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 67862147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).